LAMMPS (27 May 2021)
# ---------- Initialize Simulation ---------------------
clear
units metal
dimension 3
boundary p p p
atom_style atomic
read_data Ni_Mo.data
Reading data file ...
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.7209005 5.7209005 3.5556620)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  10 atoms
  read_data CPU = 0.000 seconds

#change_box all x scale 0.9 y scale 0.9 z scale 0.9

pair_style mliap model linear Ni_Mo.mliap.model descriptor so3 Ni_Mo.mliap.descriptor
Reading potential file Ni_Mo.mliap.descriptor with DATE: 2014-09-05
SO3 keyword rcutfac 4.1 
SO3 keyword nmax 3 
SO3 keyword lmax 2 
SO3 keyword alpha 2.0 
SO3 keyword nelems 2 
SO3 keyword elems Mo 
SO3 keyword radelems 0.5 
SO3 keyword welems 42 
pair_coeff * * Mo Ni

variable        e equal pe
variable N equal count(all)

thermo_style custom pe pxx pyy pzz pxy pxz pyz
thermo 1

# dump 1 all custom 1 dump.myforce.* id type fx fy fz

velocity all create 300.0 4928459 loop geom
fix 1 all nve

run             3
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 2 2 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair mliap, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 17.23 | 17.23 | 17.23 Mbytes
PotEng Pxx Pyy Pzz Pxy Pxz Pyz 
  -60.509577   -38.702887   -342.91582    1831.0743   -819.59439    427.87407    446.40498 
  -60.509344   -29.050171   -342.67124    1839.4215   -832.92479    439.72661    448.55829 
  -60.509056   -9.4119072   -335.83361    1856.2802   -846.04664     451.4663    450.35456 
  -60.508714    20.205972   -322.43019       1881.6   -858.97774    463.10122    451.79916 
Loop time of 0.00191921 on 4 procs for 3 steps with 10 atoms

Performance: 135.056 ns/day, 0.178 hours/ns, 1563.143 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0012183  | 0.0015162  | 0.0018141  |   0.8 | 79.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 5.3883e-05 | 0.00035822 | 0.00065947 |   0.0 | 18.67
Output  | 3.4094e-05 | 3.8326e-05 | 4.6492e-05 |   0.0 |  2.00
Modify  | 9.5367e-07 | 1.1325e-06 | 1.4305e-06 |   0.0 |  0.06
Other   |            | 5.305e-06  |            |       |  0.28

Nlocal:        2.50000 ave           3 max           2 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:        303.500 ave         304 max         303 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:         0.00000 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:      195.000 ave         234 max         156 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 780
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
